2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid

C14H23N3O2 — CID 54430815

IUPAC2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid
SMILESCCC(C)N(C)CCc1ccc(C(=O)O)c(N)c1N
InChIInChI=1S/C14H23N3O2/c1-4-9(2)17(3)8-7-10-5-6-11(14(18)19)13(16)12(10)15/h5-6,9H,4,7-8,15-16H2,1-3H3,(H,18,19)
InChIKeyWHIOAUUHHUPROX-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.82
Rot. Bonds6

About 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid

2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid (PubChem CID 54430815) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid
PubChem CID54430815
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid
SMILESCCC(C)N(C)CCc1ccc(C(=O)O)c(N)c1N
InChIInChI=1S/C14H23N3O2/c1-4-9(2)17(3)8-7-10-5-6-11(14(18)19)13(16)12(10)15/h5-6,9H,4,7-8,15-16H2,1-3H3,(H,18,19)
InChIKeyWHIOAUUHHUPROX-UHFFFAOYSA-N
XLogP1.82
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-diamino-4-[3-(propylamino)butyl]benzoic acid
CID 70385919
butan-1-amine;2,3-diamino-4-butylbenzoic acid
CID 70385290
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2,3-diamino-4-[2-(2-methylpropylamino)butyl]benzoic acid
CID 70385709
2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
CID 113425715
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
2-amino-3-hydroxy-4-propylbenzoic acid
CID 12532264
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
2-amino-N-[2-[butan-2-yl(methyl)amino]ethyl]benzamide;dihydrochloride
CID 119946988

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid (CID 54430815) is 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid is CCC(C)N(C)CCc1ccc(C(=O)O)c(N)c1N.
What is the InChIKey of 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid?
The InChIKey is WHIOAUUHHUPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-9(2)17(3)8-7-10-5-6-11(14(18)19)13(16)12(10)15/h5-6,9H,4,7-8,15-16H2,1-3H3,(H,18,19).
What are the key properties of 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid?
2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-[2-[butan-2-yl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 54430815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).